2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol

C28H23F4N3O2 — CID 155285182

IUPAC2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol
SMILESOC(c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1)C(F)(F)F
InChIInChI=1S/C28H23F4N3O2/c29-20-5-7-21(8-6-20)35-24-13-19-15-33-34-23(19)14-22(24)25(26(35)17-9-11-37-12-10-17)16-1-3-18(4-2-16)27(36)28(30,31)32/h1-8,13-15,17,27,36H,9-12H2,(H,33,34)
InChIKeyNDAJMYGATVASMK-UHFFFAOYSA-N
MW509.50 g/mol
LogP6.80
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol

2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol (PubChem CID 155285182) has the molecular formula C28H23F4N3O2 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol
PubChem CID155285182
Molecular FormulaC28H23F4N3O2
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol
SMILESOC(c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1)C(F)(F)F
InChIInChI=1S/C28H23F4N3O2/c29-20-5-7-21(8-6-20)35-24-13-19-15-33-34-23(19)14-22(24)25(26(35)17-9-11-37-12-10-17)16-1-3-18(4-2-16)27(36)28(30,31)32/h1-8,13-15,17,27,36H,9-12H2,(H,33,34)
InChIKeyNDAJMYGATVASMK-UHFFFAOYSA-N
XLogP6.80
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol (CID 155285182) is 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol is OC(c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol?
The InChIKey is NDAJMYGATVASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2/c29-20-5-7-21(8-6-20)35-24-13-19-15-33-34-23(19)14-22(24)25(26(35)17-9-11-37-12-10-17)16-1-3-18(4-2-16)27(36)28(30,31)32/h1-8,13-15,17,27,36H,9-12H2,(H,33,34).
What are the key properties of 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol has a molecular weight of 509.50 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]ethanol is sourced from PubChem (CID 155285182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).